methyl (3R)-2-[2-(1-adamantylsulfanyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl (3R)-2-[2-(1-adamantylsulfanyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl (3R)-2-[2-(1-adamantylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-[2-(1-adamantylthio)-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[2-(1-adamantylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-[2-(1-adamantylthio)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C23H29NO3S MolecularWeight: 399.54626

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2CN1C(=O)CSC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)[C@H]1CC2=CC=CC=C2CN1C(=O)CSC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H29NO3S/c1-27-22(26)20-9-18-4-2-3-5-19(18)13-24(20)21(25)14-28-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-5,15-17,20H,6-14H2,1H3/t15?,16?,17?,20-,23?/m1/s1